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Running in the Family : Molecular Factors controlling Spin Crossover of Iron(II) Complexes with Schiff‐base like Ligands

Title data

Schönfeld, Sophie ; Bauer, Wolfgang ; Thallmair, Sebastian ; Hörner, Gerald ; Weber, Birgit:
Running in the Family : Molecular Factors controlling Spin Crossover of Iron(II) Complexes with Schiff‐base like Ligands.
In: Zeitschrift für anorganische und allgemeine Chemie. (3 December 2020) .
ISSN 1521-3749
DOI: https://doi.org/10.1002/zaac.202000409

Official URL: Volltext

Abstract in another language

Tailoring of spin state energetics of transition metal complexes and even the correct prediction of the resulting spin state is still a challenging task, both for the experimentalist and the theoretician. Apart of the complexity in the solid state imposed by packing effects, molecular factors of the spin state ordering are required to be identified and quantified on equal rights. In this work we experimentally record the spin states and SCO energies within an eight‐member substitution‐series of N 4 O 2 ligated iron(II) complexes both in the solid state (SQUID magnetometry and single‐crystal X‐ray crystallography) and in solution (VT‐NMR). The experimental survey is complemented by exhaustive theoretical modelling of the molecular and electronic structure of the open‐chain N 4 O 2 family and its macrocyclic N 6 congeners through density‐functional theory methods. Ligand topology is identified as the leading factor defining ground‐state multiplicity of the corresponding iron(II) complexes. Invariably the low‐spin state is sterically trapped in the macrocycles, whereas subtle substitution effects allow for a molecular fine tuning of the spin state in the open‐chain ligands. Factorization of computed relative SCO energies holds promise for directed design of future SCO systems.

Further data

Item Type: Article in a journal
Refereed: Yes
Keywords: Schiff base; Iron; Spin crossover; Density functional theory
Institutions of the University: Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Inorganic Chemistry IV > Chair Inorganic Chemistry IV - Univ.-Prof. Dr. Birgit Weber
Faculties
Faculties > Faculty of Biology, Chemistry and Earth Sciences
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry
Faculties > Faculty of Biology, Chemistry and Earth Sciences > Department of Chemistry > Chair Inorganic Chemistry IV
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 540 Chemistry
Date Deposited: 26 Feb 2021 08:09
Last Modified: 25 Mar 2021 11:40
URI: https://eref.uni-bayreuth.de/id/eprint/63415